2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one

C18H17NO3 — CID 25196697

IUPAC2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one
SMILESO=C1c2ccc(O)c(O)c2CN1C[C@@H]1CCc2ccccc21
InChIInChI=1S/C18H17NO3/c20-16-8-7-14-15(17(16)21)10-19(18(14)22)9-12-6-5-11-3-1-2-4-13(11)12/h1-4,7-8,12,20-21H,5-6,9-10H2/t12-/m0/s1
InChIKeyOZXPQNVLHDAFML-LBPRGKRZSA-N
MW295.34 g/mol
LogP2.78
Rot. Bonds2

About 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one

2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one (PubChem CID 25196697) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one
PubChem CID25196697
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one
SMILESO=C1c2ccc(O)c(O)c2CN1C[C@@H]1CCc2ccccc21
InChIInChI=1S/C18H17NO3/c20-16-8-7-14-15(17(16)21)10-19(18(14)22)9-12-6-5-11-3-1-2-4-13(11)12/h1-4,7-8,12,20-21H,5-6,9-10H2/t12-/m0/s1
InChIKeyOZXPQNVLHDAFML-LBPRGKRZSA-N
XLogP2.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6,7-dihydroxy-2-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-isoindol-1-one
CID 71032377
2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetate
CID 21310563
2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-1,3,2-dioxazolidine-4,5-dione
CID 44784874
1-(2,3-dihydro-1H-inden-1-ylmethyl)pyrrolidine-3-carboxamide
CID 126798297
1-ethyl-2,3-dihydro-1H-indene
CID 20971
(1S)-1-benzyl-2,3-dihydro-1H-indene
CID 134957742
cis-(1R,2S)-2-[1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 90386281
[(1R)-2,3-dihydro-1H-inden-1-yl]methyl acetate
CID 129405873
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 86955427
2-cyclohexyl-1-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]ethanone
CID 86955748
2-[(1R)-2,3-dihydro-1H-inden-1-yl]phenol
CID 86317176
1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-indene
CID 147654820

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one (CID 25196697) is 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one is O=C1c2ccc(O)c(O)c2CN1C[C@@H]1CCc2ccccc21.
What is the InChIKey of 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one?
The InChIKey is OZXPQNVLHDAFML-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17NO3/c20-16-8-7-14-15(17(16)21)10-19(18(14)22)9-12-6-5-11-3-1-2-4-13(11)12/h1-4,7-8,12,20-21H,5-6,9-10H2/t12-/m0/s1.
What are the key properties of 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one?
2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one has a molecular weight of 295.34 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-4,5-dihydroxy-3H-isoindol-1-one is sourced from PubChem (CID 25196697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).